FMO DATABASE

FMODB ID: 4N4KN

Calculation Name: 1S7M-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7M

Chain ID: A

ChEMBL ID:

UniProt ID: Q48152

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1069494.151443
FMO2-HF: Nuclear repulsion	1012505.461917
FMO2-HF: Total energy	-56988.689526
FMO2-MP2: Total energy	-57157.878777

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:547:ACE )

Summations of interaction energy for fragment #1(A:547:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.46	1.838	-0.004	-0.708	-0.665	-0.001

Interaction energy analysis for fragmet #1(A:547:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	549	ALA	0	-0.044	-0.002	3.847	0.180	1.515	-0.004	-0.690	-0.640	-0.001
4	A	550	LYS	1	0.899	0.958	6.009	0.566	0.566	0.000	0.000	0.000	0.000
5	A	551	THR	0	0.027	0.000	8.908	0.058	0.058	0.000	0.000	0.000	0.000
6	A	552	GLU	-1	-0.921	-0.956	12.156	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	553	ILE	0	0.045	0.018	15.268	0.020	0.020	0.000	0.000	0.000	0.000
8	A	554	ASN	0	-0.009	0.001	18.649	0.006	0.006	0.000	0.000	0.000	0.000
9	A	555	LYS	1	0.950	0.957	21.695	0.083	0.083	0.000	0.000	0.000	0.000
10	A	556	ASP	-1	-0.848	-0.931	24.095	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	557	GLY	0	0.015	0.006	22.455	0.007	0.007	0.000	0.000	0.000	0.000
12	A	558	LEU	0	-0.018	0.005	16.250	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	559	THR	0	0.000	-0.014	15.254	0.007	0.007	0.000	0.000	0.000	0.000
14	A	560	ILE	0	-0.008	0.008	10.447	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	561	THR	0	-0.046	-0.022	10.739	0.019	0.019	0.000	0.000	0.000	0.000
16	A	562	PRO	0	0.046	0.015	8.355	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	563	ALA	0	-0.001	-0.006	4.201	-0.177	-0.134	0.000	-0.018	-0.025	0.000
18	A	564	ASN	0	-0.016	-0.004	6.105	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	565	GLY	0	0.037	0.025	9.494	0.111	0.111	0.000	0.000	0.000	0.000
20	A	566	ALA	0	0.021	-0.005	11.829	0.056	0.056	0.000	0.000	0.000	0.000
21	A	567	GLY	0	-0.029	-0.006	14.682	0.048	0.048	0.000	0.000	0.000	0.000
22	A	568	ALA	0	0.046	0.020	16.584	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	569	ASN	0	0.032	0.010	20.319	0.003	0.003	0.000	0.000	0.000	0.000
24	A	570	ASN	0	-0.008	-0.010	18.050	0.002	0.002	0.000	0.000	0.000	0.000
25	A	571	ALA	0	0.043	0.023	18.456	0.006	0.006	0.000	0.000	0.000	0.000
26	A	572	ASN	0	-0.016	-0.009	13.721	0.042	0.042	0.000	0.000	0.000	0.000
27	A	573	THR	0	-0.060	-0.028	14.257	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	574	ILE	0	-0.037	0.027	13.485	0.030	0.030	0.000	0.000	0.000	0.000
29	A	575	SER	0	-0.015	-0.030	15.935	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	576	VAL	0	0.052	0.045	18.605	0.010	0.010	0.000	0.000	0.000	0.000
31	A	577	THR	0	-0.028	-0.024	21.578	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	578	LYS	1	0.892	0.955	23.865	0.068	0.068	0.000	0.000	0.000	0.000
33	A	579	ASP	-1	-0.905	-0.940	26.072	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	580	GLY	0	-0.015	-0.001	26.445	0.001	0.001	0.000	0.000	0.000	0.000
35	A	581	ILE	0	-0.026	-0.029	21.696	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	582	SER	0	-0.010	0.012	19.005	0.003	0.003	0.000	0.000	0.000	0.000
37	A	583	ALA	0	0.036	-0.005	18.745	0.002	0.002	0.000	0.000	0.000	0.000
38	A	584	GLY	0	0.012	0.011	16.137	0.009	0.009	0.000	0.000	0.000	0.000
39	A	585	GLY	0	-0.014	-0.015	16.488	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	586	GLN	0	-0.034	-0.012	13.249	0.032	0.032	0.000	0.000	0.000	0.000
41	A	587	SER	0	-0.076	-0.047	18.469	0.000	0.000	0.000	0.000	0.000	0.000
42	A	588	VAL	0	0.052	0.039	20.074	0.006	0.006	0.000	0.000	0.000	0.000
43	A	589	LYS	1	0.926	0.942	19.723	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	590	ASN	0	-0.034	-0.019	21.860	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	591	VAL	0	0.042	0.034	25.316	0.000	0.000	0.000	0.000	0.000	0.000
46	A	592	VAL	0	-0.018	-0.016	27.709	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	593	SER	0	0.028	-0.013	31.525	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	594	GLY	0	0.006	0.008	34.121	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	595	LEU	0	-0.051	-0.013	36.940	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	596	LYS	1	0.847	0.912	38.577	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	597	LYS	1	0.819	0.937	37.651	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	598	PHE	0	0.056	0.021	43.111	0.000	0.000	0.000	0.000	0.000	0.000
53	A	599	GLY	0	0.034	0.003	46.801	0.001	0.001	0.000	0.000	0.000	0.000
54	A	600	ASP	-1	-0.929	-0.951	42.030	0.023	0.023	0.000	0.000	0.000	0.000
55	A	601	ALA	0	0.002	-0.004	45.011	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	602	ASN	0	-0.060	-0.053	43.337	0.001	0.001	0.000	0.000	0.000	0.000
57	A	603	PHE	0	0.034	0.039	46.336	0.000	0.000	0.000	0.000	0.000	0.000
58	A	604	ASP	-1	-0.847	-0.927	48.128	0.014	0.014	0.000	0.000	0.000	0.000
59	A	605	PRO	0	-0.002	-0.030	50.717	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	606	LEU	0	-0.012	-0.005	53.913	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	607	THR	0	-0.029	-0.011	49.933	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	608	SER	0	0.016	0.002	52.001	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	609	SER	0	-0.025	-0.001	53.163	0.000	0.000	0.000	0.000	0.000	0.000
64	A	610	ALA	0	0.072	0.015	55.137	0.001	0.001	0.000	0.000	0.000	0.000
65	A	611	ASP	-1	-0.836	-0.897	53.284	0.006	0.006	0.000	0.000	0.000	0.000
66	A	612	ASN	0	0.019	-0.001	48.480	0.001	0.001	0.000	0.000	0.000	0.000
67	A	613	LEU	0	0.029	0.011	51.983	0.001	0.001	0.000	0.000	0.000	0.000
68	A	614	THR	0	-0.034	-0.028	54.139	0.001	0.001	0.000	0.000	0.000	0.000
69	A	615	LYS	1	0.865	0.927	50.949	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	616	GLN	0	-0.040	-0.003	48.410	0.000	0.000	0.000	0.000	0.000	0.000
71	A	617	ASN	0	-0.073	-0.053	51.315	0.002	0.002	0.000	0.000	0.000	0.000
72	A	618	ASP	-1	-0.841	-0.895	53.901	0.009	0.009	0.000	0.000	0.000	0.000
73	A	619	ASP	-1	-0.902	-0.960	52.502	0.014	0.014	0.000	0.000	0.000	0.000
74	A	620	ALA	0	-0.010	0.005	51.861	0.000	0.000	0.000	0.000	0.000	0.000
75	A	621	TYR	0	-0.022	-0.024	49.823	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	622	LYS	1	0.984	1.006	45.807	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	623	GLY	0	-0.077	-0.034	44.160	0.000	0.000	0.000	0.000	0.000	0.000
78	A	624	LEU	0	-0.033	-0.007	43.129	0.000	0.000	0.000	0.000	0.000	0.000
79	A	625	THR	0	-0.058	-0.067	39.839	0.001	0.001	0.000	0.000	0.000	0.000
80	A	626	ASN	0	-0.016	0.012	42.557	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	627	LEU	0	-0.026	-0.030	40.753	0.001	0.001	0.000	0.000	0.000	0.000
82	A	628	ASP	-1	-0.917	-0.948	43.761	0.004	0.004	0.000	0.000	0.000	0.000
83	A	629	GLU	-1	-0.849	-0.903	43.824	0.016	0.016	0.000	0.000	0.000	0.000
84	A	630	LYS	1	0.869	0.957	45.766	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	631	GLY	0	0.066	0.028	46.902	0.001	0.001	0.000	0.000	0.000	0.000
86	A	632	THR	0	0.012	-0.011	47.529	0.000	0.000	0.000	0.000	0.000	0.000
87	A	633	ASP	-1	-0.797	-0.866	49.753	0.007	0.007	0.000	0.000	0.000	0.000
88	A	634	LYS	1	0.870	0.951	51.159	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	635	GLN	0	-0.074	-0.042	51.067	0.000	0.000	0.000	0.000	0.000	0.000
90	A	636	THR	0	-0.061	-0.048	45.053	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	637	PRO	0	-0.043	-0.027	43.676	0.001	0.001	0.000	0.000	0.000	0.000
92	A	638	VAL	0	0.010	0.006	41.074	0.000	0.000	0.000	0.000	0.000	0.000
93	A	639	VAL	0	-0.033	-0.011	37.565	0.001	0.001	0.000	0.000	0.000	0.000
94	A	640	ALA	0	-0.002	-0.001	38.378	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	641	ASP	-1	-0.832	-0.919	38.416	0.000	0.000	0.000	0.000	0.000	0.000
96	A	642	ASN	0	-0.100	-0.041	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	643	THR	0	-0.033	-0.022	33.664	0.001	0.001	0.000	0.000	0.000	0.000
98	A	644	ALA	0	-0.039	-0.015	29.768	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	645	ALA	0	0.072	0.037	31.742	0.003	0.003	0.000	0.000	0.000	0.000
100	A	646	THR	0	-0.032	-0.019	30.533	0.001	0.001	0.000	0.000	0.000	0.000
101	A	647	VAL	0	0.020	-0.011	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	648	GLY	0	-0.018	-0.018	31.919	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	649	ASP	-1	-0.736	-0.852	34.211	0.016	0.016	0.000	0.000	0.000	0.000
104	A	650	LEU	0	0.020	-0.004	33.760	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	651	ARG	1	0.888	0.948	30.937	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	652	GLY	0	0.030	0.017	37.667	0.000	0.000	0.000	0.000	0.000	0.000
107	A	653	LEU	0	-0.020	0.013	38.615	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	654	GLY	0	0.030	-0.001	41.954	0.000	0.000	0.000	0.000	0.000	0.000
109	A	655	TRP	0	-0.040	0.002	45.380	0.000	0.000	0.000	0.000	0.000	0.000
110	A	656	VAL	0	0.050	0.023	49.068	0.001	0.001	0.000	0.000	0.000	0.000
111	A	657	ILE	0	-0.064	-0.017	52.059	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	658	SER	0	0.043	0.005	54.627	0.001	0.001	0.000	0.000	0.000	0.000
113	A	659	ALA	0	-0.047	-0.021	58.103	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	660	ASP	-1	-0.859	-0.923	61.634	0.004	0.004	0.000	0.000	0.000	0.000
115	A	661	LYS	1	0.878	0.932	64.202	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	662	THR	0	0.041	0.024	61.145	0.000	0.000	0.000	0.000	0.000	0.000
117	A	663	THR	0	-0.031	-0.031	62.208	0.000	0.000	0.000	0.000	0.000	0.000
118	A	664	GLY	0	-0.029	-0.007	63.604	0.000	0.000	0.000	0.000	0.000	0.000
119	A	665	GLY	0	0.007	0.003	64.912	0.000	0.000	0.000	0.000	0.000	0.000
120	A	666	SER	0	-0.066	-0.041	65.885	0.000	0.000	0.000	0.000	0.000	0.000
121	A	667	THR	0	0.036	0.015	62.752	0.000	0.000	0.000	0.000	0.000	0.000
122	A	668	GLU	-1	-0.930	-0.937	61.014	0.006	0.006	0.000	0.000	0.000	0.000
123	A	669	TYR	0	-0.063	-0.043	54.670	0.000	0.000	0.000	0.000	0.000	0.000
124	A	670	HIS	0	0.031	-0.004	55.187	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	671	ASP	-1	-0.847	-0.899	50.906	0.010	0.010	0.000	0.000	0.000	0.000
126	A	672	GLN	0	-0.039	-0.033	46.882	0.000	0.000	0.000	0.000	0.000	0.000
127	A	673	VAL	0	-0.037	-0.008	47.333	0.000	0.000	0.000	0.000	0.000	0.000
128	A	674	ARG	1	0.858	0.901	41.672	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	675	ASN	0	-0.014	-0.029	38.069	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	676	ALA	0	-0.057	-0.028	40.374	0.001	0.001	0.000	0.000	0.000	0.000
131	A	677	ASN	0	0.040	0.066	42.480	0.001	0.001	0.000	0.000	0.000	0.000
132	A	678	GLU	-1	-0.961	-0.987	45.855	0.000	0.000	0.000	0.000	0.000	0.000
133	A	679	VAL	0	0.021	0.017	48.922	0.001	0.001	0.000	0.000	0.000	0.000
134	A	680	LYS	1	0.943	0.969	52.386	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	681	PHE	0	0.029	0.009	54.992	0.000	0.000	0.000	0.000	0.000	0.000
136	A	682	LYS	1	0.928	0.950	58.634	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	683	SER	0	0.078	0.060	61.271	0.000	0.000	0.000	0.000	0.000	0.000
138	A	684	GLY	0	-0.001	0.012	64.807	0.000	0.000	0.000	0.000	0.000	0.000
139	A	685	ASN	0	-0.016	-0.020	67.366	0.000	0.000	0.000	0.000	0.000	0.000
140	A	686	GLY	0	0.012	0.014	71.049	0.000	0.000	0.000	0.000	0.000	0.000
141	A	687	ILE	0	-0.017	0.001	67.435	0.000	0.000	0.000	0.000	0.000	0.000
142	A	688	ASN	0	-0.003	-0.019	66.911	0.001	0.001	0.000	0.000	0.000	0.000
143	A	689	VAL	0	-0.021	-0.019	61.238	0.000	0.000	0.000	0.000	0.000	0.000
144	A	690	SER	0	-0.007	0.005	61.218	0.000	0.000	0.000	0.000	0.000	0.000
145	A	691	GLY	0	0.054	0.024	57.736	0.000	0.000	0.000	0.000	0.000	0.000
146	A	692	LYS	1	0.920	0.957	56.957	0.007	0.007	0.000	0.000	0.000	0.000
147	A	693	THR	0	-0.018	-0.007	51.790	0.000	0.000	0.000	0.000	0.000	0.000
148	A	694	VAL	0	0.038	0.017	55.001	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	695	ASN	0	0.005	0.002	55.904	0.000	0.000	0.000	0.000	0.000	0.000
150	A	696	GLY	0	0.018	0.014	52.040	0.000	0.000	0.000	0.000	0.000	0.000
151	A	697	ARG	1	0.965	0.979	52.135	0.008	0.008	0.000	0.000	0.000	0.000
152	A	698	ARG	1	0.926	0.971	47.451	0.008	0.008	0.000	0.000	0.000	0.000
153	A	699	GLU	-1	-0.929	-0.966	54.330	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	700	ILE	0	-0.007	-0.004	56.237	0.000	0.000	0.000	0.000	0.000	0.000
155	A	701	THR	0	0.002	-0.007	59.817	0.000	0.000	0.000	0.000	0.000	0.000
156	A	702	PHE	0	-0.028	-0.026	61.370	0.000	0.000	0.000	0.000	0.000	0.000
157	A	703	GLU	-1	-0.915	-0.945	66.293	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	704	LEU	0	-0.009	0.000	69.680	0.000	0.000	0.000	0.000	0.000	0.000
159	A	705	ALA	0	-0.017	-0.005	71.189	0.000	0.000	0.000	0.000	0.000	0.000
160	A	706	NME	0	0.001	-0.002	72.535	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:547:ACE )